@MOLECULE HT2LIG000622 37 39 1 SMALL USER_CHARGES @ATOM 1 C1 6.1033 -1.3135 0.6573 C.3 1 UNK 0.0000 2 N2 4.7034 -1.5410 0.2780 N.pl3 1 UNK 0.0000 3 C3 4.4316 -2.8539 -0.3296 C.3 1 UNK 0.0000 4 C4 3.7335 -0.5945 0.4973 C.2 1 UNK 0.0000 5 S5 3.9948 0.9084 1.1966 S.2 1 UNK 0.0000 6 N6 2.5196 -1.0241 0.0591 N.pl3 1 UNK 0.0000 7 N7 1.3517 -0.3354 0.1775 N.2 1 UNK 0.0000 8 C8 0.3015 -0.8049 -0.3957 C.2 1 UNK 0.0000 9 C9 -1.0130 -0.1377 -0.3084 C.ar 1 UNK 0.0000 10 N10 -2.0307 -0.9957 -0.1090 N.ar 1 UNK 0.0000 11 C11 -3.2791 -0.5304 0.0717 C.ar 1 UNK 0.0000 12 C12 -4.3303 -1.4437 0.2971 C.ar 1 UNK 0.0000 13 C13 -5.6503 -1.0016 0.5044 C.ar 1 UNK 0.0000 14 C14 -5.9365 0.3739 0.4865 C.ar 1 UNK 0.0000 15 C15 -4.9005 1.2978 0.2577 C.ar 1 UNK 0.0000 16 C16 -3.5705 0.8559 0.0489 C.ar 1 UNK 0.0000 17 C17 -2.5222 1.7793 -0.1841 C.ar 1 UNK 0.0000 18 N18 -2.7745 3.1117 -0.2264 N.ar 1 UNK 0.0000 19 C19 -1.7738 3.9768 -0.4558 C.ar 1 UNK 0.0000 20 C20 -0.4547 3.5665 -0.6720 C.ar 1 UNK 0.0000 21 C21 -0.1696 2.1940 -0.6302 C.ar 1 UNK 0.0000 22 C22 -1.2122 1.2692 -0.3754 C.ar 1 UNK 0.0000 23 H23 6.1855 -1.1577 1.7345 H 1 UNK 0.0000 24 H24 6.4983 -0.4279 0.1571 H 1 UNK 0.0000 25 H25 6.7524 -2.1489 0.3979 H 1 UNK 0.0000 26 H26 5.3298 -3.4687 -0.3904 H 1 UNK 0.0000 27 H27 3.7052 -3.4156 0.2603 H 1 UNK 0.0000 28 H28 4.0538 -2.7430 -1.3468 H 1 UNK 0.0000 29 H29 2.4718 -1.9330 -0.3739 H 1 UNK 0.0000 30 H30 0.3552 -1.7294 -0.9730 H 1 UNK 0.0000 31 H31 -4.1166 -2.5017 0.3157 H 1 UNK 0.0000 32 H32 -6.4393 -1.7179 0.6799 H 1 UNK 0.0000 33 H33 -6.9473 0.7222 0.6480 H 1 UNK 0.0000 34 H34 -5.1332 2.3533 0.2466 H 1 UNK 0.0000 35 H35 -2.0349 5.0245 -0.4736 H 1 UNK 0.0000 36 H36 0.3247 4.2905 -0.8594 H 1 UNK 0.0000 37 H37 0.8490 1.8886 -0.8102 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 4 1 7 3 26 1 8 3 27 1 9 3 28 1 10 4 5 2 11 4 6 1 12 6 7 1 13 6 29 1 14 7 8 2 15 8 9 1 16 8 30 1 17 9 22 ar 18 9 10 ar 19 10 11 ar 20 11 16 ar 21 11 12 ar 22 12 13 ar 23 12 31 1 24 13 14 ar 25 13 32 1 26 14 15 ar 27 14 33 1 28 15 16 ar 29 15 34 1 30 16 17 ar 31 17 22 ar 32 17 18 ar 33 18 19 ar 34 19 20 ar 35 19 35 1 36 20 21 ar 37 20 36 1 38 21 22 ar 39 21 37 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT